Molecule FYI-1016318

A

Molecule Summary:

ID: FYI-1016318
Names:
InChIKey: XOEMOWBIULLVPI-BJDJZHNGSA-N
SMILES: C[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O

Received at FYIcenter.com on: 2025-12-03

Molecule ID: FYI-1016318 Edit

Molecule Structure InChIKey: XOEMOWBIULLVPI-BJDJZHNGSA-N

Molecule Structure SMILES String: C[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1016318
FYIcenter.com

 30 29  0  0  1  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  1  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  6  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 14  8  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  6  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 16  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  2  0  0  0  0
 25 14  2  0  0  0  0
 26  6  2  0  0  0  0
 27  2  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 27 30  1  1  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1016318-3D
FYIcenter.com

 62 61  0  0  1  0  0  0  0  0999 V2000
    1.2746    0.3707   -0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5395    0.0426   -0.0078 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3647   -1.1873    0.7645 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5954   -2.4308    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9536   -2.5859   -0.9519 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4348   -3.6196    1.1902 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0068   -4.8196    0.4287 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7700   -3.9041    1.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3020   -2.5675    3.0236 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8991    1.2000    0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0538    1.9184    1.4775 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2367    1.2771    1.2881 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7966    2.3084    2.1783 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2805    2.1510    3.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7834    3.2172    4.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2817    3.1098    6.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    2.0735    6.3442 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210    3.9162    6.8797 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3342    2.1406    2.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8570    1.0513    1.9268 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0540    3.2757    2.4247 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5151    3.2979    2.5842 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2559    2.8943    1.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8954    3.8151    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5600    3.4045   -1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1255    4.3740   -2.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7394    4.0307   -3.5483 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9181    4.7135    3.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1149    5.6354    3.1328 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2313    4.8779    3.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4560    1.2151   -1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4455    0.6480   -0.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9435   -0.4816   -1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8919   -1.1204    1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6485   -3.3961    1.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6936   -4.9773   -0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1482   -4.5967   -0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5705   -4.0648    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6875   -4.8144    2.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5177    3.2853    1.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5602    1.1569    3.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1852    2.1831    3.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5067    4.2124    4.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8738    3.1725    4.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5802    4.1682    2.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7829    4.0782    3.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
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  2 10  1  0  0  0  0
  2  3  1  0  0  0  0
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  2 34  1  6  0  0  0
  3  4  1  0  0  0  0
  3 35  1  0  0  0  0
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  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 36  1  1  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
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 16 18  2  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 28  1  0  0  0  0
 22 51  1  1  0  0  0
 23 24  1  0  0  0  0
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 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 62  1  0  0  0  0
M  END
$$$$

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2025-12-09, 258👍, 0💬